methyl 4-(3-methoxypyrrolidin-1-yl)-2-(propylamino)butanoate

C13H26N2O3 — CID 103537953

IUPACmethyl 4-(3-methoxypyrrolidin-1-yl)-2-(propylamino)butanoate
SMILESCCCNC(CCN1CCC(OC)C1)C(=O)OC
InChIInChI=1S/C13H26N2O3/c1-4-7-14-12(13(16)18-3)6-9-15-8-5-11(10-15)17-2/h11-12,14H,4-10H2,1-3H3
InChIKeyHRPUQLSIVMAXAV-UHFFFAOYSA-N
MW258.36 g/mol
LogP0.64
Rot. Bonds8

About methyl 4-(3-methoxypyrrolidin-1-yl)-2-(propylamino)butanoate

methyl 4-(3-methoxypyrrolidin-1-yl)-2-(propylamino)butanoate (PubChem CID 103537953) has the molecular formula C13H26N2O3 and a molecular weight of 258.36 g/mol. Its IUPAC name is methyl 4-(3-methoxypyrrolidin-1-yl)-2-(propylamino)butanoate.

Molecular Properties

Compound Namemethyl 4-(3-methoxypyrrolidin-1-yl)-2-(propylamino)butanoate
PubChem CID103537953
Molecular FormulaC13H26N2O3
Molecular Weight258.36 g/mol
Exact Mass258.19
IUPAC Namemethyl 4-(3-methoxypyrrolidin-1-yl)-2-(propylamino)butanoate
SMILESCCCNC(CCN1CCC(OC)C1)C(=O)OC
InChIInChI=1S/C13H26N2O3/c1-4-7-14-12(13(16)18-3)6-9-15-8-5-11(10-15)17-2/h11-12,14H,4-10H2,1-3H3
InChIKeyHRPUQLSIVMAXAV-UHFFFAOYSA-N
XLogP0.64
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.36
LogP ≤ 50.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-(4-methoxypiperidin-1-yl)-2-(propylamino)butanoate
CID 63029608
methyl 4-(4,4-dimethylpiperidin-1-yl)-2-(propylamino)butanoate
CID 55145293
methyl 4-(1-oxo-1,4-thiazinan-4-yl)-2-(propylamino)butanoate
CID 55144311
methyl 4-(3-methoxypiperidin-1-yl)-2-(propan-2-ylamino)butanoate
CID 102966487
2-amino-4-(3-methoxypyrrolidin-1-yl)butanoic acid
CID 103537951
methyl 2-(ethylamino)-4-(3-methoxy-4-methylpiperidin-1-yl)butanoate
CID 102966363
methyl 2-(ethylamino)-4-(3-propoxypiperidin-1-yl)butanoate
CID 63054326
methyl 3-[3-(methoxymethyl)pyrrolidin-1-yl]-2-(propylamino)propanoate
CID 64583946
methyl 4-[(1-ethylpiperidin-4-yl)-methylamino]-2-(propylamino)butanoate
CID 63053941
methyl (2S)-2-(propylamino)pentanoate
CID 141145827
methyl 2-(propylamino)pentanoate
CID 60795873
methyl 4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-(propylamino)butanoate
CID 63054403

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-methoxypyrrolidin-1-yl)-2-(propylamino)butanoate?
The IUPAC name of methyl 4-(3-methoxypyrrolidin-1-yl)-2-(propylamino)butanoate (CID 103537953) is methyl 4-(3-methoxypyrrolidin-1-yl)-2-(propylamino)butanoate.
What is the SMILES notation for methyl 4-(3-methoxypyrrolidin-1-yl)-2-(propylamino)butanoate?
The canonical SMILES for methyl 4-(3-methoxypyrrolidin-1-yl)-2-(propylamino)butanoate is CCCNC(CCN1CCC(OC)C1)C(=O)OC.
What is the InChIKey of methyl 4-(3-methoxypyrrolidin-1-yl)-2-(propylamino)butanoate?
The InChIKey is HRPUQLSIVMAXAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O3/c1-4-7-14-12(13(16)18-3)6-9-15-8-5-11(10-15)17-2/h11-12,14H,4-10H2,1-3H3.
What are the key properties of methyl 4-(3-methoxypyrrolidin-1-yl)-2-(propylamino)butanoate?
methyl 4-(3-methoxypyrrolidin-1-yl)-2-(propylamino)butanoate has a molecular weight of 258.36 g/mol, XLogP of 0.64, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-methoxypyrrolidin-1-yl)-2-(propylamino)butanoate is sourced from PubChem (CID 103537953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).